Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution

Abstract Time-dependent density functional theory (TDDFT) and atoms in molecules (AIM) theory are combined to study the photoinduced excited state intramolecular proton transfer (ESIPT) dynamics for eight anthraquinones (AQs) derivatives in solution. The calculated absorption and emission spectra ar...

Descripción completa

Guardado en:

Detalles Bibliográficos
Autores principales:	Daoyuan Zheng, Mingzhen Zhang, Guangjiu Zhao
Formato:	article
Lenguaje:	EN
Publicado:	Nature Portfolio 2017
Materias:	Medicine R Science Q
Acceso en línea:	https://doaj.org/article/315b6da5d52e4a6fb322aa877b8a115b
Etiquetas:	Agregar Etiqueta Sin Etiquetas, Sea el primero en etiquetar este registro!

id	oai:doaj.org-article:315b6da5d52e4a6fb322aa877b8a115b
record_format	dspace
spelling	oai:doaj.org-article:315b6da5d52e4a6fb322aa877b8a115b2021-12-02T11:52:23ZCombined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution10.1038/s41598-017-14094-52045-2322https://doaj.org/article/315b6da5d52e4a6fb322aa877b8a115b2017-10-01T00:00:00Zhttps://doi.org/10.1038/s41598-017-14094-5https://doaj.org/toc/2045-2322Abstract Time-dependent density functional theory (TDDFT) and atoms in molecules (AIM) theory are combined to study the photoinduced excited state intramolecular proton transfer (ESIPT) dynamics for eight anthraquinones (AQs) derivatives in solution. The calculated absorption and emission spectra are consistent with the available experimental data, verifying the suitability of the theory selected. The systems with the excited-state exothermic proton transfer, such as 1-HAQ, 1,5-DHAQ and TFAQ, emit completely from transfer structure (T), while the reactions for those without ESIPT including 1,4-DHAQ and AAAQ appear to be endothermic. Three reaction properties of three systems (1,8-DHAQ, DCAQ and CAAQ) are between the exothermic and endothermic, sensitive to the solvent. Energy scanning shows that 1,4-DHAQ and AAAQ exhibit the higher ESIPT energy barriers compared to 1-HAQ, 1,5-DHAQ and TFAQ with the “barrierless” ESIPT process. The ESIPT process is facilitated by the strengthening of hydrogen bonds in excited state. With AIM theory, it is observed that the change in electrons density ρ(r) and potential energy density V(r) at BCP position between ground state and excited state are crucial factors to quantitatively elucidate the ESIPT.Daoyuan ZhengMingzhen ZhangGuangjiu ZhaoNature PortfolioarticleMedicineRScienceQENScientific Reports, Vol 7, Iss 1, Pp 1-10 (2017)
institution	DOAJ
collection	DOAJ
language	EN
topic	Medicine R Science Q
spellingShingle	Medicine R Science Q Daoyuan Zheng Mingzhen Zhang Guangjiu Zhao Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution
description	Abstract Time-dependent density functional theory (TDDFT) and atoms in molecules (AIM) theory are combined to study the photoinduced excited state intramolecular proton transfer (ESIPT) dynamics for eight anthraquinones (AQs) derivatives in solution. The calculated absorption and emission spectra are consistent with the available experimental data, verifying the suitability of the theory selected. The systems with the excited-state exothermic proton transfer, such as 1-HAQ, 1,5-DHAQ and TFAQ, emit completely from transfer structure (T), while the reactions for those without ESIPT including 1,4-DHAQ and AAAQ appear to be endothermic. Three reaction properties of three systems (1,8-DHAQ, DCAQ and CAAQ) are between the exothermic and endothermic, sensitive to the solvent. Energy scanning shows that 1,4-DHAQ and AAAQ exhibit the higher ESIPT energy barriers compared to 1-HAQ, 1,5-DHAQ and TFAQ with the “barrierless” ESIPT process. The ESIPT process is facilitated by the strengthening of hydrogen bonds in excited state. With AIM theory, it is observed that the change in electrons density ρ(r) and potential energy density V(r) at BCP position between ground state and excited state are crucial factors to quantitatively elucidate the ESIPT.
format	article
author	Daoyuan Zheng Mingzhen Zhang Guangjiu Zhao
author_facet	Daoyuan Zheng Mingzhen Zhang Guangjiu Zhao
author_sort	Daoyuan Zheng
title	Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution
title_short	Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution
title_full	Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution
title_fullStr	Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution
title_full_unstemmed	Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution
title_sort	combined tddft and aim insights into photoinduced excited state intramolecular proton transfer (esipt) mechanism in hydroxyl- and amino-anthraquinone solution
publisher	Nature Portfolio
publishDate	2017
url	https://doaj.org/article/315b6da5d52e4a6fb322aa877b8a115b
work_keys_str_mv	AT daoyuanzheng combinedtddftandaiminsightsintophotoinducedexcitedstateintramolecularprotontransferesiptmechanisminhydroxylandaminoanthraquinonesolution AT mingzhenzhang combinedtddftandaiminsightsintophotoinducedexcitedstateintramolecularprotontransferesiptmechanisminhydroxylandaminoanthraquinonesolution AT guangjiuzhao combinedtddftandaiminsightsintophotoinducedexcitedstateintramolecularprotontransferesiptmechanisminhydroxylandaminoanthraquinonesolution
_version_	1718395038268915712

Combined TDDFT and AIM Insights into Photoinduced Excited State Intramolecular Proton Transfer (ESIPT) Mechanism in Hydroxyl- and Amino-Anthraquinone Solution

Ejemplares similares